1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 678211
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1occc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5O2/c1-4-27-20-9-8-17(25(3)16-18-7-5-14-29-18)15-19(20)21(23-27)22(28)26-11-6-10-24(2)12-13-26/h5,7,14,17H,4,6,8-13,15-16H2,1-3H3
• InChIKey: ZHGVIUSHYWIISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.38027
• LogD (pH = 7.4): 0.06270771
• Log P: 1.6719315
• 摩尔折射率: 127.0388 cm^3
• 极化性: 43.57924 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.96
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4